1H NMR and mass spectral data of TZB-30878 and M1 through M6
Compound | Solvent | 1H NMR (400 MHz) δ (ppm) | EI-MS |
|---|---|---|---|
| m/z | |||
| TZB-30878 | CDCl3 | 7.87 (d, J = 9.3 Hz, 1H), 7.69 (d, J = 8.5 Hz, 1H), 7.58 (d, J = 7.7 Hz, 1H), 7.52 (ddd, J = 1.5 Hz, 6.9 Hz, 7.5 Hz, 1H), 7.25–7.19 (m, 1H), 6.97 (d, J = 8.9 Hz, 1H), 4.93 (s, 2H), 3.74 (t, J = 5.0 Hz, 4H), 2.92 (t, J = 7.7 Hz, 2H), 2.58–2.55 (m, 6H), 2.52–2.49 (m, 2H), 2.44 (t, J = 7.3 Hz, 2H), 1.81–1.63 (m, 8H) | 432 (M+), 157 (base) |
| M1 | Dimethyl sulfoxide-D6 | 9.36 (br s, 1H), 7.87 (d, J = 9.2 Hz, 1H), 7.44 (d, J = 8.9 Hz, 1H), 7.15 (d, J = 9.2 Hz, 1H), 7.09 (dd, J = 9.2 Hz, J = 2.7 Hz, 1H), 6.96 (d, J = 2.7 Hz, 1H), 5.75 (s, 2H), 3.30 (br s, 4H), 2.85–2.81 (m, 2H), 2.60–2.30 (m, 10H), 1.76–1.54 (m, 8H) | 289, 173 (base), 144 |
| M2 | Dimethyl sulfoxide-D6 | 9.69 (br s, 1H), 7.86 (d, J = 9.2 Hz, 1H), 7.50 (d, J = 8.9 Hz, 1H), 6.95 (d, J = 9.2 Hz, 1H), 6.83 (d, J = 1.9 Hz, 1H), 6.76 (dd, J = 8.5 Hz, 2.3 Hz, 1H), 5.75 (s, 2H), 3.62 (br s, 4H), 2.85–2.81 (m, 2H), 2.60–2.30 (m, 10H), 1.7 6–1.52 (m, 8H) | 432, 173 (base) |
| M3 | CDCl3 | 7.86 (d, J = 8.9 Hz, 1H), 7.62 (d, J = 8.1 Hz, 1H), 7.47 (t, J = 6.9 Hz, 1H), 7.42 (s, 1H), 7.38–7.35 (m, 1H), 4.96 (s, 2H), 3.30 (m, 4H), 2.95–2.91 (m, 2H), 2.67 (br s, 4H), 2.59 (t, J = 6.2 Hz, 2H), 2.54–2.47 (m, 4H), 1.85–1.64 (m, 8H) | 448 (M+), 432, 289, 173 (base) |
| M4 | CDCl3 | 7.88 (d, J = 9.2 Hz, 1H), 7.70 (d, J = 8.5 Hz, 1H), 7.70 (d, J = 8.5 Hz, 1H), 7.53 (ddd, J = 1.5 Hz, 6.9 Hz, 8.5 Hz, 1H), 7.22 (ddd, J = 1.2 Hz, 6.9 Hz, 8.1 Hz, 1H), 6.97 (d, J = 9.2 Hz, 1H), 4.97 (s, 2H), 4.24–4.16 (m, 1H), 3.75 (t, J = 5.0 Hz, 4H), 2.93 (t, J = 7.7 Hz, 2H), 2.88–2.76 (m, 2H), 2.69–2.49 (m, 6H), 2.45 (t, J = 7.3 Hz, 2H), 2.01–1.61 (m, 6H) | 448 (M+), 157 (base) |
| M5 | CDCl3 | 12.27 (br s 1H), 7.87 (d, J = 9.2 Hz, 1H), 7.68 (d, J = 8.5 Hz, 1H), 7.59–7.57 (m, 1H), 7.21 (ddd, J = 8.1 Hz, J = 6.9 Hz, J = 1.2 Hz, 1H), 6.96 (d, J = 9.2 Hz, 1H), 3.80–3.78 (m, 4H), 2.69–2.65 (m, 2H), 2.62–2.57 (m, 6H), 2.50–2.43 (m, 4H), 1.86–1.60 (m, 8H) | 417 (M+), 204, 157 (base) |
| M6 | CDCl3 | 7.03–6.99 (m, 1H), 4.96 (br s, 1H), 3.15–3.08 (m, 1H), 2.91–2.86 (m, 1H), 2.61–2.59 (m, 2H), 2.52–2.50 (m, 2H), 1.94–1.92 (m, 2H), 1.83–1.70 (m, 6H) | 235 (M+), 217, 179 (base) |